3-(5-(2-Nitrophenyl)-2-furyl)-1-(2-thienyl)-2-propen-1-one - ≥95% , CAS No.1262430-89-6

CAS: 1262430-89-6 Cat. No.: N956699 Molecular Weight: 325.300

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: C1=CC=C(C(=C1)C2=CC=C(O2)/C=C/C(=O)C3=CC=CS3)[N+](=O)[O-]
• IUPAC Name: (E)-3-[5-(2-nitrophenyl)furan-2-yl]-1-thiophen-2-ylprop-2-en-1-one
• InChIKey: KCPFFDMEWYWMDL-VQHVLOKHSA-N
• INCHI: 1S/C17H11NO4S/c19-15(17-6-3-11-23-17)9-7-12-8-10-16(22-12)13-4-1-2-5-14(13)18(20)21/h1-11H/b9-7+
• Molecular Weight: 325.300

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Nitrobenzenes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Nitrobenzenes
• Intermediate Tree Nodes: Not available
• Direct Parent: Nitrobenzenes
• Alternative Parents: Aryl ketones Nitroaromatic compounds Thiophenes Acryloyl compounds Enones Furans Heteroaromatic compounds Propargyl-type 1,3-dipolar organic compounds Oxacyclic compounds Organic oxoazanium compounds Hydrocarbon derivatives Organic oxides Organic salts Organic zwitterions Organonitrogen compounds Aldehydes Organopnictogen compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Nitrobenzene - Nitroaromatic compound - Aryl ketone - Acryloyl-group - Enone - Furan - Heteroaromatic compound - Thiophene - Alpha,beta-unsaturated ketone - Ketone - C-nitro compound - Organic nitro compound - Oxacycle - Organic oxoazanium - Organoheterocyclic compound - Allyl-type 1,3-dipolar organic compound - Propargyl-type 1,3-dipolar organic compound - Organic 1,3-dipolar compound - Organooxygen compound - Organonitrogen compound - Aldehyde - Organic nitrogen compound - Hydrocarbon derivative - Organic zwitterion - Organic oxygen compound - Organopnictogen compound - Organic oxide - Organic salt - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as nitrobenzenes. These are compounds containing a nitrobenzene moiety, which consists of a benzene ring with a carbon bearing a nitro group.
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Chemical and Physical Properties

• Molecular Weight: 325.300 g/mol
• XLogP3: 4.300
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 4
• Exact Mass: 325.041 Da
• Monoisotopic Mass: 325.041 Da
• Topological Polar Surface Area: 104.000 Ų
• Heavy Atom Count: 23
• Formal Charge: 0
• Complexity: 476.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 1
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 1
• Covalently-Bonded Unit Count: 1